1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione

C12H19N3O6 — CID 168819412

IUPAC1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOCCO[C@@H]1[C@H](N)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O6/c1-19-4-5-20-10-9(13)7(6-16)21-11(10)15-3-2-8(17)14-12(15)18/h2-3,7,9-11,16H,4-6,13H2,1H3,(H,14,17,18)/t7-,9-,10-,11-/m1/s1
InChIKeyYOOVAWKSMNUAMQ-QCNRFFRDSA-N
MW301.30 g/mol
LogP-2.21
Rot. Bonds6

About 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 168819412) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID168819412
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOCCO[C@@H]1[C@H](N)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O6/c1-19-4-5-20-10-9(13)7(6-16)21-11(10)15-3-2-8(17)14-12(15)18/h2-3,7,9-11,16H,4-6,13H2,1H3,(H,14,17,18)/t7-,9-,10-,11-/m1/s1
InChIKeyYOOVAWKSMNUAMQ-QCNRFFRDSA-N
XLogP-2.21
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
1-[(2S,4R)-2-(hydroxymethyl)-5-methoxy-3-oxabicyclo[4.1.0]heptan-4-yl]pyrimidine-2,4-dione
CID 174002533
1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140851962
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 134507582
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(3S)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171699529
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione (CID 168819412) is 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione is COCCO[C@@H]1[C@H](N)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is YOOVAWKSMNUAMQ-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-19-4-5-20-10-9(13)7(6-16)21-11(10)15-3-2-8(17)14-12(15)18/h2-3,7,9-11,16H,4-6,13H2,1H3,(H,14,17,18)/t7-,9-,10-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 301.30 g/mol, XLogP of -2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 168819412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).